2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile

C15H13FN4O — CID 107119289

IUPAC2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3c(cc2=O)CNCC3)c1F
InChIInChI=1S/C15H13FN4O/c16-15-10(7-17)2-1-3-11(15)9-20-14(21)6-12-8-18-5-4-13(12)19-20/h1-3,6,18H,4-5,8-9H2
InChIKeyVKNOTEIIJJLCOH-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.95
Rot. Bonds2

About 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile

2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile (PubChem CID 107119289) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
PubChem CID107119289
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3c(cc2=O)CNCC3)c1F
InChIInChI=1S/C15H13FN4O/c16-15-10(7-17)2-1-3-11(15)9-20-14(21)6-12-8-18-5-4-13(12)19-20/h1-3,6,18H,4-5,8-9H2
InChIKeyVKNOTEIIJJLCOH-UHFFFAOYSA-N
XLogP0.95
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile (CID 107119289) is 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nc3c(cc2=O)CNCC3)c1F.
What is the InChIKey of 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The InChIKey is VKNOTEIIJJLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-15-10(7-17)2-1-3-11(15)9-20-14(21)6-12-8-18-5-4-13(12)19-20/h1-3,6,18H,4-5,8-9H2.
What are the key properties of 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile has a molecular weight of 284.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 107119289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).